Working directory : /state/partition2/1192323/molpro.2x4pCSbLSj/ Global scratch directory : /state/partition2/1192323/molpro.2x4pCSbLSj/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1192323/molpro.2x4pCSbLSj/ id : irsamc Nodes nprocs compute-14-5.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,diazomethane, CASPT3(10,10)/aug-cc-pVTZ S0,1B1 calculation (complete valence pi memory,2000,m file,2,diazo_sa2cas10_avtz_1b1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 5 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 -2.30830005 N 0.00000000 0.00000000 0.14457890 N 0.00000000 0.00000000 2.29923216 H 0.00000000 1.79875201 -3.24272317 H 0.00000000 -1.79875201 -3.24272317} BASIS=AVTZ INT {MULTI occ,10,3,3,0 closed,5,0,1,0 wf,22,1,0 wf,22,2,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,22,1,0} {RS3,shift=0.3 wf,22,2,0} {RS3,shift=0.3,ipea=0.25 wf,22,1,0} {RS3,shift=0.3,ipea=0.25 wf,22,2,0} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * diazomethane, CASPT3(10,10)/aug-cc-pVTZ S0,1B1 calculation (complete v 64 bit serial version DATE: 08-Dec-21 TIME: 15:08:02 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 2000 MW Total memory per node: 2000 MW GA preallocation disabled GA check disabled Variable memory set to 2000.0 MW Permanent file 2 diazo_sa2cas10_avtz_1b1.wfu assigned. Implementation=df Size= 21.67 MB PROGRAM * RESTART Reading variables from file 2 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 22.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.61591881 0.28433026 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.44565068 _HOMO = 2.20000000 _EHOMO = -0.25085307 _LUMO = 3.30000000 _ELUMO = 0.25595456 _ENERGY(1:2) = -148.06140910 -147.89279196 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -147.97710053 _ENUC = 61.23094290 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = 1.00000000 _DATE = 08-Oct-21 _LASTORB = MCSCF _PGROUP = C2v _TIME = 16:18:15 _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 5.55283655 5.55283655 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -3.22856922 -3.22856922 _SYM_CATION = 2.00000000 _TRDMX = -0.29915643 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.02 REAL TIME * 0.19 SEC DISK USED * 33.14 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 -2.308300050 2 N 7.00 0.000000000 0.000000000 0.144578900 3 N 7.00 0.000000000 0.000000000 2.299232160 4 H 1.00 0.000000000 1.798752010 -3.242723170 5 H 1.00 0.000000000 -1.798752010 -3.242723170 Bond lengths in Bohr (Angstrom) 1-2 2.452878950 1-4 2.026981835 1-5 2.026981835 2-3 2.154653260 ( 1.298007641) ( 1.072632594) ( 1.072632594) ( 1.140193403) Bond angles 1-2-3 180.00000000 2-1-4 117.45116060 2-1-5 117.45116060 4-1-5 125.09767880 NUCLEAR CHARGE: 22 NUMBER OF PRIMITIVE AOS: 255 NUMBER OF SYMMETRY AOS: 224 NUMBER OF CONTRACTIONS: 184 ( 73A1 + 40B1 + 49B2 + 22A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 3 ( 3A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 14 ( 7A1 + 3B1 + 4B2 + 0A2 ) NUCLEAR REPULSION ENERGY 61.23094290 Eigenvalues of metric 1 0.295E-04 0.835E-04 0.109E-03 0.322E-03 0.417E-03 0.874E-03 0.116E-02 0.134E-02 2 0.937E-03 0.177E-02 0.598E-02 0.794E-02 0.114E-01 0.159E-01 0.267E-01 0.406E-01 3 0.627E-04 0.544E-03 0.693E-03 0.143E-02 0.196E-02 0.324E-02 0.488E-02 0.842E-02 4 0.544E-02 0.102E-01 0.228E-01 0.566E-01 0.906E-01 0.185E+00 0.240E+00 0.298E+00 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 225.706 MB (compressed) written to integral file ( 61.0%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 37398346. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15999475 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 46269082. AND WROTE 34861050. INTEGRALS IN 101 RECORDS. CPU TIME: 0.69 SEC, REAL TIME: 0.94 SEC SORT2 READ 34861050. AND WROTE 37398346. INTEGRALS IN 861 RECORDS. CPU TIME: 0.61 SEC, REAL TIME: 0.79 SEC FILE SIZES: FILE 1: 256.5 MBYTE, FILE 4: 423.7 MBYTE, TOTAL: 680.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 208.16 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 4.11 3.97 0.02 REAL TIME * 5.18 SEC DISK USED * 670.40 MB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) Number of closed-shell orbitals: 6 ( 5 0 1 0 ) Number of active orbitals: 10 ( 5 3 2 0 ) Number of external orbitals: 168 ( 63 37 46 22 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 5072 (16072 determinants, 63504 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=2 Number of states: 1 Number of CSFs: 4924 (16072 determinants, 63504 intermediate states) Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2142.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 906 ( 27 closed/active, 361 closed/virtual, 0 active/active, 518 active/virtual ) Total number of variables: 33050 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 17 51 0 -147.97710053 -147.97710053 -0.00000000 0.00005116 0.00000000 0.00000001 0.20E-07 1.10 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.53E-08) Final energy: -147.97710053 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 2 1 s 0.99870 2.1 2.00000 0.00000 3 1 s 0.99930 3.1 2.00000 0.00000 1 1 s 1.00054 4.1 2.00000 0.00000 3 2 s 0.91649 3 4 s 0.28759 3 1 pz 0.31569 5.1 2.00000 0.00000 1 2 s -0.73866 1 1 pz 0.28338 4 1 s -0.68921 4 3 s 0.33257 6.1 1.00000 0.00000 1 1 pz -0.37540 2 2 s -0.88340 3 1 pz 0.34254 7.1 1.00000 0.00000 1 1 pz 0.38279 2 1 pz -0.77159 3 1 pz 0.61006 8.1 1.00000 0.00000 1 4 s -0.44755 1 5 s 0.32019 1 3 pz 0.40220 1 4 pz 0.61731 2 5 s 0.39120 2 3 pz 0.48534 2 4 pz 0.67627 3 4 s -0.60647 3 5 s -1.48563 3 3 pz 0.28173 4 3 s 0.67167 4 4 s 1.02578 9.1 1.00000 0.00000 1 2 s 0.42796 1 4 s -0.35041 1 1 pz 0.66863 2 2 s -1.34381 2 1 pz -0.30835 3 2 s 0.52995 3 4 s 0.35830 3 1 pz -1.02471 10.1 1.00000 0.00000 1 2 s 0.57559 1 1 pz 0.80599 1 2 pz 0.25808 1 2 d0 0.26777 2 2 s -0.27190 2 5 s -0.25203 2 1 pz 1.68070 2 3 pz -0.47745 3 2 s -0.49026 3 4 s -0.33159 3 1 pz 0.72501 1.2 1.00000 0.00000 1 1 px 0.25727 2 1 px 0.71696 3 1 px 0.51895 2.2 1.00000 0.00000 1 1 px 0.70425 3 1 px -0.58735 3.2 1.00000 0.00000 1 1 px -0.64224 2 1 px 0.98592 3 1 px -0.82260 1.3 2.00000 0.00000 1 1 py 0.70474 4 1 s 0.85037 4 3 s -0.49278 2.3 1.00000 0.00000 2 1 py -0.71591 3 1 py -0.60368 3.3 1.00000 0.00000 2 1 py -1.03489 3 1 py 0.97381 CI Coefficients of symmetry 1 ============================= 22000 220 20 0.95473646 22000 220 02 -0.12890087 22000 202 20 -0.12500741 22000 022 20 -0.06870369 22000 a2b ba 0.05934511 22000 b2a ab 0.05934511 Energy: -148.06140910 CI Coefficients of symmetry 2 ============================= 22a00 2b0 20 0.67054280 22b00 2a0 20 -0.67054280 22a00 2b0 02 -0.09482216 22b00 2a0 02 0.09482216 22a00 bab 20 -0.08183913 22b00 aba 20 -0.08183913 22a00 0b2 20 -0.06430796 22b00 0a2 20 0.06430796 Energy: -147.89279196 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -148.061409096927 Nuclear energy 61.23094290 Kinetic energy 148.61020641 One electron energy -321.58235762 Two electron energy 112.29000562 Virial ratio 1.99630714 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.61591880 Dipole moment /Debye 0.00000000 0.00000000 -1.56550943 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -147.892791961995 Nuclear energy 61.23094290 Kinetic energy 147.32136822 One electron energy -316.79950566 Two electron energy 107.67577079 Virial ratio 2.00387876 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.28433017 Dipole moment /Debye 0.00000000 0.00000000 0.72269520 State-averaged charge density matrix saved on record 2142.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> -0.615918797694 au = -1.565509431812 Debye !MCSCF expec <1.2|DMZ|1.2> 0.284330165458 au = 0.722695195275 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|1.2> -0.299156431574 au = -0.760379804887 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.76612 2 1 s 0.99870 2.1 2.00000 -15.70954 3 1 s 0.99930 3.1 2.00000 -11.32829 1 1 s 1.00054 4.1 2.00000 -1.01222 3 2 s 0.91649 3 4 s 0.28759 3 1 pz 0.31569 5.1 2.00000 -0.93543 1 2 s -0.73866 1 1 pz 0.28338 4 1 s -0.68921 4 3 s 0.33257 6.1 1.98292 -1.27166 2 2 s -0.87728 3 1 pz 0.50098 7.1 1.97731 -0.98409 1 1 pz 0.47251 2 1 pz -0.77161 3 1 pz 0.48702 8.1 0.50016 0.00796 1 4 s -0.45049 1 5 s 0.32068 1 3 pz 0.40085 1 4 pz 0.61767 2 5 s 0.38939 2 3 pz 0.48426 2 4 pz 0.67672 3 4 s -0.60311 3 5 s -1.48502 3 3 pz 0.28233 4 3 s 0.67276 4 4 s 1.02627 9.1 0.02396 0.63784 1 2 s 0.59716 1 4 s -0.34561 1 1 pz 0.89924 2 2 s -1.35602 2 5 s -0.31368 2 1 pz 0.26731 2 3 pz -0.34062 3 2 s 0.33780 3 1 pz -0.72574 10.1 0.01592 1.18151 1 2 s 0.39983 1 1 pz 0.53828 2 1 pz 1.68695 2 3 pz -0.38539 3 2 s -0.63924 3 4 s -0.43406 3 1 pz 1.02504 1.2 1.94978 -0.69680 1 1 px 0.25308 2 1 px 0.71312 3 1 px 0.52646 2.2 1.47557 -0.29698 1 1 px 0.69901 3 1 px -0.59225 3.2 0.07387 0.22705 1 1 px -0.64958 2 1 px 0.98675 3 1 px -0.81427 1.3 2.00000 -0.68571 1 1 py 0.70474 4 1 s 0.85037 4 3 s -0.49278 2.3 1.93214 -0.64546 2 1 py -0.72446 3 1 py -0.59559 3.3 0.06837 0.19900 2 1 py -1.02892 3 1 py 0.97878 Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 22000 220 20 0.95489364 22000 220 02 -0.12890300 22000 202 20 -0.12486515 22000 022 20 -0.06883284 22000 a2b ba 0.05981857 22000 b2a ab 0.05981857 Energy: -148.06140910 CI Coefficients of symmetry 2 ============================= 22a00 2b0 20 0.67016017 22b00 2a0 20 -0.67016017 22a00 2b0 02 -0.09463940 22b00 2a0 02 0.09463940 22a00 bab 20 -0.08155148 22b00 aba 20 -0.08155148 22a00 0b2 20 -0.06408698 22b00 0a2 20 0.06408698 Energy: -147.89279196 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 222.44 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 5.78 1.68 3.97 0.02 REAL TIME * 7.07 SEC DISK USED * 670.40 MB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 22 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 2522 conf 5072 CSFs N elec internal: 74593 conf 248094 CSFs N-1 el internal: 74329 conf 407814 CSFs N-2 el internal: 41457 conf 348228 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 10 ( 5 3 2 0 ) Number of external orbitals: 168 ( 63 37 46 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.30 sec, npass= 1 Memory used: 0.95 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -148.06140910 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.47D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 407814 Number of internal configurations: 63000 Number of singly external configurations: 18119300 Number of doubly external configurations: 618909 Total number of contracted configurations: 18801209 Total number of uncontracted configurations: 1309124464 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D+00 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.41134758 Zeroth-order valence energy: -11.51831748 Zeroth-order total energy: -100.69872216 First-order energy: -47.36268694 Diagonal Coupling coefficients finished. Storage:21574339 words, CPU-Time: 2.28 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4491059 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.03812801 -0.01143840 -148.07284750 -0.01143840 -0.37334769 0.38D-01 0.56D-01 11.36 2 1 1 1.09592222 -0.40417006 -148.46557916 -0.39273166 -0.00071427 0.85D-03 0.42D-03 21.61 3 1 1 1.09534918 -0.40762447 -148.46903357 -0.00345441 -0.00233221 0.32D-04 0.99D-05 32.21 4 1 1 1.09592499 -0.40790802 -148.46931711 -0.00028355 0.00003336 0.14D-05 0.39D-06 42.76 5 1 1 1.09598818 -0.40793170 -148.46934080 -0.00002369 -0.00007349 0.81D-07 0.18D-07 52.72 6 1 1 1.09600504 -0.40793703 -148.46934612 -0.00000533 0.00000144 0.53D-08 0.95D-09 62.82 7 1 1 1.09600836 -0.40793809 -148.46934718 -0.00000106 -0.00000312 0.40D-09 0.59D-10 72.80 8 1 1 1.09600913 -0.40793826 -148.46934735 -0.00000017 0.00000007 0.33D-10 0.41D-11 82.91 9 1 1 1.09600936 -0.40793830 -148.46934740 -0.00000005 -0.00000016 0.30D-11 0.32D-12 93.08 Energies without level shift correction: 9 1 1 1.09600936 -0.37913550 -148.44054459 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00816495 0.00392652 Space S -0.12078163 0.03862870 Space P -0.25018892 0.05345414 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.7% S 24.3% 28.9% P 0.3% 32.3% 0.2% Initialization: 3.6% Other: 3.6% Total CPU: 93.1 seconds ===================================== gnormi= 1.00392652 gnorms= 0.03862870 gnormp= 0.05345414 gnorm= 1.09600936 ecorri= -0.00816495 ecorrs= -0.12078163 ecorrp= -0.25018892 ecorr= -0.40793830 Reference coefficients greater than 0.0500000 ============================================= 2222000220220 0.9548936 2222000220202 -0.1289029 2222000202220 -0.1248654 2222000/2\2/\ -0.0972780 222/0\02/\220 0.0762069 22220002/\2/\ 0.0691806 2222000022220 -0.0688326 222/00\2202/\ 0.0555394 222/00\/2\220 0.0538586 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00392652 -0.00816492 0.39036781 Singles 0.03862870 -0.12078161 -0.25991473 Pairs 0.05345414 -0.25018892 -0.53839139 Total 1.09600936 -0.37913545 -0.40793830 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -148.06140910 Nuclear energy 61.23094290 Kinetic energy 148.43290571 One electron energy -320.74950998 Two electron energy 111.04921968 Virial quotient -1.00024551 Correlation energy -0.40793830 !RSPT2 STATE 1.1 Energy -148.469347401096 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.56910742 Dipole moment /Debye 0.00000000 0.00000000 -1.44652678 !RSPT expec <1.1|H|1.1> -148.448553554058 Correlation energy -0.42431396 !RSPT3 STATE 1.1 Energy -148.485723056813 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 222.44 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 394.97 389.19 1.68 3.97 0.02 REAL TIME * 403.74 SEC DISK USED * 984.44 MB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 22 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 2367 conf 4924 CSFs N elec internal: 74425 conf 247863 CSFs N-1 el internal: 73327 conf 406929 CSFs N-2 el internal: 39998 conf 347747 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 10 ( 5 3 2 0 ) Number of external orbitals: 168 ( 63 37 46 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -147.89279196 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.55D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 406929 Number of internal configurations: 62034 Number of singly external configurations: 18071185 Number of doubly external configurations: 618909 Total number of contracted configurations: 18752128 Total number of uncontracted configurations: 1307188393 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.41134758 Zeroth-order valence energy: -13.93758786 Zeroth-order total energy: -103.11799254 First-order energy: -44.77479942 Diagonal Coupling coefficients finished. Storage:21429261 words, CPU-Time: 2.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4485728 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.03886847 -0.01166054 -147.90445250 -0.01166054 -0.33329330 0.39D-01 0.47D-01 10.98 2 1 1 1.09260409 -0.37716003 -148.26995199 -0.36549949 -0.00398211 0.61D-03 0.25D-03 21.08 3 1 1 1.09696813 -0.38150492 -148.27429688 -0.00434489 -0.00190927 0.28D-04 0.65D-05 31.12 4 1 1 1.09753629 -0.38178043 -148.27457239 -0.00027550 -0.00015673 0.14D-05 0.42D-06 41.26 5 1 1 1.09767390 -0.38182697 -148.27461894 -0.00004655 -0.00006447 0.10D-06 0.21D-07 51.43 6 1 1 1.09770067 -0.38183534 -148.27462730 -0.00000837 -0.00000837 0.68D-08 0.19D-08 61.47 7 1 1 1.09770828 -0.38183769 -148.27462965 -0.00000235 -0.00000308 0.63D-09 0.12D-09 71.51 8 1 1 1.09771002 -0.38183816 -148.27463012 -0.00000047 -0.00000052 0.51D-10 0.12D-10 81.77 9 1 1 1.09771056 -0.38183830 -148.27463026 -0.00000014 -0.00000018 0.53D-11 0.95D-12 91.85 Energies without level shift correction: 9 1 1 1.09771056 -0.35252513 -148.24531709 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00947998 0.00485120 Space S -0.11915636 0.04327803 Space P -0.22388879 0.04958132 ===================================== Analysis of CPU times by interactions ===================================== I S P I 7.0% S 24.0% 29.6% P 0.3% 32.4% 0.2% Initialization: 3.0% Other: 3.5% Total CPU: 91.8 seconds ===================================== gnormi= 1.00485120 gnorms= 0.04327803 gnormp= 0.04958132 gnorm= 1.09771056 ecorri= -0.00947998 ecorrs= -0.11915636 ecorrp= -0.22388879 ecorr= -0.38183830 Reference coefficients greater than 0.0500000 ============================================= 2222/002\0220 0.9477496 2222/002\0202 -0.1338403 2222/00\/\220 -0.1258886 2222/000\2220 -0.0906327 2222/00/\\2/\ 0.0814967 2222/00/\\220 0.0644572 2222/00\202/\ 0.0573835 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00485120 -0.00947995 0.36130169 Singles 0.04327803 -0.11915630 -0.25812883 Pairs 0.04958132 -0.22388877 -0.48501115 Total 1.09771056 -0.35252502 -0.38183830 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -147.89279196 Nuclear energy 61.23094290 Kinetic energy 148.02082731 One electron energy -317.22965775 Two electron energy 107.72408459 Virial quotient -1.00171464 Correlation energy -0.38183830 !RSPT2 STATE 1.2 Energy -148.274630259955 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.27385096 Dipole moment /Debye 0.00000000 0.00000000 0.69605971 !RSPT expec <1.2|H|1.2> -148.250484364963 Correlation energy -0.39264275 !RSPT3 STATE 1.2 Energy -148.285434707978 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 222.44 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 787.53 392.56 389.19 1.68 3.97 0.02 REAL TIME * 803.51 SEC DISK USED * 984.44 MB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 22 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 2522 conf 5072 CSFs N elec internal: 74593 conf 248094 CSFs N-1 el internal: 74329 conf 407814 CSFs N-2 el internal: 41457 conf 348228 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 10 ( 5 3 2 0 ) Number of external orbitals: 168 ( 63 37 46 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -148.06140910 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.47D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 407814 Number of internal configurations: 63000 Number of singly external configurations: 18119300 Number of doubly external configurations: 618909 Total number of contracted configurations: 18801209 Total number of uncontracted configurations: 1309124464 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D+00 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.41134758 Zeroth-order valence energy: -7.60801755 Zeroth-order total energy: -96.78842222 First-order energy: -51.27298687 Diagonal Coupling coefficients finished. Storage:21574339 words, CPU-Time: 2.27 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4491059 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.03513134 -0.01053940 -148.07194850 -0.01053940 -0.37039168 0.35D-01 0.55D-01 10.88 2 1 1 1.09303541 -0.40066420 -148.46207329 -0.39012479 -0.00089573 0.69D-03 0.39D-03 21.18 3 1 1 1.09239267 -0.40389234 -148.46530143 -0.00322814 -0.00219411 0.25D-04 0.84D-05 31.35 4 1 1 1.09293643 -0.40415518 -148.46556428 -0.00026284 0.00001999 0.10D-05 0.33D-06 41.72 5 1 1 1.09299674 -0.40417725 -148.46558635 -0.00002207 -0.00006602 0.54D-07 0.14D-07 51.91 6 1 1 1.09301159 -0.40418193 -148.46559102 -0.00000467 0.00000072 0.32D-08 0.74D-09 62.12 7 1 1 1.09301467 -0.40418291 -148.46559200 -0.00000098 -0.00000266 0.22D-09 0.44D-10 72.67 8 1 1 1.09301532 -0.40418305 -148.46559214 -0.00000014 0.00000002 0.16D-10 0.29D-11 83.14 Energies without level shift correction: 8 1 1 1.09301532 -0.37627845 -148.43768755 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00796160 0.00368510 Space S -0.11867183 0.03618456 Space P -0.24964502 0.05314566 ===================================== Analysis of CPU times by interactions ===================================== I S P I 7.5% S 24.2% 28.5% P 0.4% 32.2% 0.2% Initialization: 3.5% Other: 3.6% Total CPU: 83.1 seconds ===================================== gnormi= 1.00368510 gnorms= 0.03618456 gnormp= 0.05314566 gnorm= 1.09301532 ecorri= -0.00796160 ecorrs= -0.11867183 ecorrp= -0.24964502 ecorr= -0.40418305 Reference coefficients greater than 0.0500000 ============================================= 2222000220220 0.9548936 2222000220202 -0.1289029 2222000202220 -0.1248654 2222000/2\2/\ -0.0972780 222/0\02/\220 0.0762069 22220002/\2/\ 0.0691806 2222000022220 -0.0688326 222/00\2202/\ 0.0555394 222/00\/2\220 0.0538586 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00368510 -0.00796153 0.38707875 Singles 0.03618456 -0.11867166 -0.25494475 Pairs 0.05314566 -0.24964496 -0.53631704 Total 1.09301532 -0.37627816 -0.40418305 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -148.06140910 Nuclear energy 61.23094290 Kinetic energy 148.48398128 One electron energy -320.84769833 Two electron energy 111.15116328 Virial quotient -0.99987615 Correlation energy -0.40418305 !RSPT2 STATE 1.1 Energy -148.465592143782 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.58114448 Dipole moment /Debye 0.00000000 0.00000000 -1.47712192 !RSPT expec <1.1|H|1.1> -148.449595157835 Correlation energy -0.42429332 !RSPT3 STATE 1.1 Energy -148.485702420918 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 222.44 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 1165.29 377.76 392.56 389.19 1.68 3.97 0.02 REAL TIME * 1187.90 SEC DISK USED * 984.44 MB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 22 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 2367 conf 4924 CSFs N elec internal: 74425 conf 247863 CSFs N-1 el internal: 73327 conf 406929 CSFs N-2 el internal: 39998 conf 347747 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 3 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 10 ( 5 3 2 0 ) Number of external orbitals: 168 ( 63 37 46 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -147.89279196 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.55D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 406929 Number of internal configurations: 62034 Number of singly external configurations: 18071185 Number of doubly external configurations: 618909 Total number of contracted configurations: 18752128 Total number of uncontracted configurations: 1307188393 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.41134758 Zeroth-order valence energy: -10.27481563 Zeroth-order total energy: -99.45522030 First-order energy: -48.43757166 Diagonal Coupling coefficients finished. Storage:21429261 words, CPU-Time: 2.23 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4485728 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.03251653 -0.00975496 -147.90254692 -0.00975496 -0.32631444 0.33D-01 0.45D-01 11.22 2 1 1 1.08365396 -0.36673227 -148.25952423 -0.35697731 -0.00367937 0.49D-03 0.21D-03 21.70 3 1 1 1.08739594 -0.37058277 -148.26337473 -0.00385050 -0.00170521 0.19D-04 0.50D-05 32.62 4 1 1 1.08785214 -0.37080526 -148.26359723 -0.00022250 -0.00013228 0.81D-06 0.23D-06 43.44 5 1 1 1.08794786 -0.37083770 -148.26362966 -0.00003244 -0.00005210 0.47D-07 0.11D-07 54.23 6 1 1 1.08796548 -0.37084321 -148.26363517 -0.00000550 -0.00000630 0.28D-08 0.69D-09 64.51 7 1 1 1.08796985 -0.37084456 -148.26363652 -0.00000136 -0.00000219 0.20D-09 0.43D-10 74.40 8 1 1 1.08797081 -0.37084480 -148.26363677 -0.00000024 -0.00000034 0.15D-10 0.32D-11 84.23 9 1 1 1.08797108 -0.37084487 -148.26363683 -0.00000006 -0.00000011 0.12D-11 0.24D-12 94.22 Energies without level shift correction: 9 1 1 1.08797108 -0.34445355 -148.23724551 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00895084 0.00418994 Space S -0.11382985 0.03607099 Space P -0.22167285 0.04771014 ===================================== Analysis of CPU times by interactions ===================================== I S P I 7.0% S 23.8% 29.4% P 0.3% 32.5% 0.2% Initialization: 3.0% Other: 3.7% Total CPU: 94.2 seconds ===================================== gnormi= 1.00418994 gnorms= 0.03607099 gnormp= 0.04771014 gnorm= 1.08797108 ecorri= -0.00895084 ecorrs= -0.11382985 ecorrp= -0.22167285 ecorr= -0.37084487 Reference coefficients greater than 0.0500000 ============================================= 2222/002\0220 0.9477496 2222/002\0202 -0.1338403 2222/00\/\220 -0.1258886 2222/000\2220 -0.0906327 2222/00/\\2/\ 0.0814967 2222/00/\\220 0.0644572 2222/00\202/\ 0.0573835 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00418994 -0.00895082 0.35157153 Singles 0.03607099 -0.11382981 -0.24510248 Pairs 0.04771014 -0.22167284 -0.47731392 Total 1.08797108 -0.34445347 -0.37084487 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -147.89279196 Nuclear energy 61.23094290 Kinetic energy 147.93838856 One electron energy -317.11804631 Two electron energy 107.62346658 Virial quotient -1.00219854 Correlation energy -0.37084487 !RSPT2 STATE 1.2 Energy -148.263636830324 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.25821077 Dipole moment /Debye 0.00000000 0.00000000 0.65630630 !RSPT expec <1.2|H|1.2> -148.252668985306 Correlation energy -0.39153580 !RSPT3 STATE 1.2 Energy -148.284327762998 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 222.44 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 1550.71 385.42 377.76 392.56 389.19 1.68 3.97 0.02 REAL TIME * 1580.62 SEC DISK USED * 984.44 MB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -148.284327762998 RS3 RS3 RS3 RS3 MULTI -148.28432776 -148.48570242 -148.28543471 -148.48572306 -147.89279196 ********************************************************************************************************************************** Molpro calculation terminated